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MMsINC code: MMs01942042

Type: Neutral
Formula: C₂₂H₂₃N₃O₄

SMILES:

O1c2cc(ccc2OC1)CN1CCN(CC1)C(=O)c1[nH]c2cc(OC)ccc2c1

InChI:

InChI=1/C22H23N3O4/c1-27-17-4-3-16-11-19(23-18(16)12-17)22(26)25-8-6-24(7-9-25)13-15-2-5-20-21(10-15)29-14-28-20/h2-5,10-12,23H,6-9,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.841 kcal/mol

Physical Properties
Molecular Weight: 393.443 g/mol	logS: -3.68795	SlogP: 3.1296	Reactive groups: 0

Topological Properties
Globularity: 0.0433845	Sterimol/B1: 2.51985	Sterimol/B2: 3.39996	Sterimol/B3: 3.73888
Sterimol/B4: 9.00067	Sterimol/L: 18.6585

Surface and Volume Properties
Accessible surface: 666.8	Positive charged surface: 470.305	Negative charged surface: 191.381	Volume: 367.375
Hydrophobic surface: 543.816	Hydrophilic surface: 122.984

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01942043
IBS-ZINC05346535